GENERAL INFO
| Title: | //b3lyp_molsimps Mn_oct_desorbed_3_//b3lyp_molsimps/Mn_oct_desorbed_3_ OOH//b3lyp_molsimps/Mn_oct_desorbed_3_/OOH HS Mn_oct_desorbed_3_OOH_HSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196264 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H18MnN5O6 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 5 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1792.67365524 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1792.6736552 | Eh |
Spin
S^2
S**2 before annihilation = 6.1421Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.7383 | -7.4851 | 20.9753 | 22.7693 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -132.1947 | -266.2376 | -197.8000 | -46.9926 | -7.9329 | 4.9545 |
Report data
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